Pharmaceutical Cocrystals of Ethenzamide: Molecular Structure Analysis Based on Vibrational Spectra and DFT Calculations

Pharmaceutical cocrystals can offer another advanced strategy for drug preparation and development and can facilitate improvements to the physicochemical properties of active pharmaceutical ingredients (APIs) without altering their chemical structures and corresponding pharmacological activities. Therefore, cocrystals show a great deal of potential in the development and research of drugs. In this work, pharmaceutical cocrystals of ethenzamide (ETZ) with 2,6-dihydroxybenzoic acid (26DHBA), 2,4-dihydroxybenzoic acid (24DHBA) and gallic acid (GA) were synthesized by the solvent evaporation method. In order to gain a deeper understanding of the structural changes after ETZ cocrystallization, terahertz time domain spectroscopy (THz-TDS) and Raman spectroscopy were used to characterize the single starting samples, corresponding physical mixtures and the cocrystals. In addition, the possible molecular structures of ETZ-GA, ETZ-26DHBA and ETZ-24DHBA cocrystals were optimized by density functional theory (DFT). The results of THz and Raman spectra with the DFT simulations for the three cocrystals revealed that the ETZ-GA cocrystal formed an O−H∙∙∙O hydrogen bond between the -OH of GA and oxygen of the amide group of the ETZ molecule, and it was also found that ETZ formed a dimer through a supramolecular amide–amide homosynthon; meanwhile, the ETZ-26DHBA cocrystal was formed by a powerful supramolecular acid–amide heterosynthon, and the ETZ-24DHBA cocrystal formed the O−H∙∙∙O hydrogen bond between the 4-hydroxy group of 24DHBA and oxygen of the amide group of the ETZ molecule. It could be seen that in the molecular structure analysis of the three cocrystals, the position and number of hydroxyl groups in the coformers play an essential role in guiding the formation of specific supramolecular synthons.     

Glass‐transition and melting behavior of poly(ethylene terephthalate)/poly(ethylene 2,6‐naphthalate) blends

The glass‐transition temperatures and melting behaviors of poly(ethylene terephthalate)/poly(ethylene 2,6‐naphthalate) (PET/PEN) blends were studied. Two blend systems were used for this work, with PET and PEN of different grades. It was found that T_g increases almost linearly with blend composition. Both the Gibbs–DiMarzio equation and the Fox equation fit experimental data very well, indicating copolymer‐like behavior of the blend systems. Multiple melting peaks were observed for all blend samples as well as for PET and PEN. The equilibrium melting point was obtained using the Hoffman–Weeks method. The melting points of PET and PEN were depressed as a result of the formation of miscible blends and copolymers. The Flory–Huggins theory was used to study the melting‐point depression for the blend system, and the Nishi–Wang equation was used to calculate the interaction parameter (χ₁₂). The calculated χ₁₂ is a small negative number, indicating the formation of thermodynamically stable, miscible blends. © 2001 John Wiley & Sons, Inc. J Appl Polym Sci 81: 11–22, 2001     

The adsorption of methyl nitrite on the Au(111) surface

The interaction of the methyl nitrite molecule (CH₃ONO) with the gold(111) surface has been studied by means of density functional calculations. The perfect Au(111) surface has been represented by a rather large cluster model, Au₂₂, that was in turn used to extract information about the preferred adsorption geometry of the CH₃ONO species. Vibrational frequencies and adsorption energy are also reported. The calculated adsorption energies are 31.2 kJ/mol with respect to gas phase cis-conformer and 35.1 kJ/mol with respect to trans-methyl nitrite, very close to the experimental adsorption energy of 33.5 kJ/mol. From the analysis of vibrational frequencies of gas phase and adsorbed species it is concluded that only the cis-conformer is present at the Au(111) surface.     

Melt index prediction with a mixture of Gaussian process regression with embedded clustering and variable selections

In this study, a penalized mixture of the Gaussian process regression model was proposed for the prediction of melt index (MI) in industrial polymer production. MI plays an important role in detecting the grade of a product. It is difficult to measure directly and is characterized by a large number of variables and multigrades. Because of multigrade products, in the development of soft sensors for MI prediction, it is not valid to assume unimodal Gaussian distribution of the data. To this end, the proposed method is capable of the simultaneous identification of significant variables and determination of important clusters of multigrade products. It is based on the shrinkage methods that have been shown to provide stable models that are more interpretable. Case studies are presented to show the features of the proposed method and its applicability to industrial MI prediction. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017 , 134, 45237.     

A new procedure for determining specific filter cake resistance from filtration data

A new procedure has been developed for the determination of specific filter cake resistance from experimental filtration data. Unlike the conventional procedure which treats constant-pressure filtration data through the t/V vs. V plot and yields a single value of the average specific cake resistance (α_av) from a given experiment, this new procedure allows the establishment of the relationship of α_av vs. the cake compressive stress (p_s) over a range of p_s values. Results from the new procedures were compared with those obtained from the procedure based on the t/V vs. V plot as well as those from compression-permeability (C-P) measurements. Discussions on the possible improvement of the new procedure are also presented.     

同余方程组的改进性解法

本文在孙子定理的基础上提出了改进性的解法,举出示例,并讨论其意义。     

宽带重叠微带贴片天线的分析与设计

分析和设计了一种宽频带微带贴片天线应用全波分析法（ＦＷＡＭ）研究表明，双层重叠微带贴片天线（ＳＭＤＰＡ）具有比普通单贴片微带天线宽得多的带宽利用离散复镜像理论（ＤＣＩＴ）精确计算了所涉及的索末菲积分（ＳＩ），其速度比数值积分法（ＮＩＭ）快数百倍通过改进ＳＭＤＰＡ的馈电结构，使其带宽在ｓ≤２时展宽至２２％以上最后，设计了匹配网络，从而使其带宽在ｓ≤１５时达到约２５％     

基于模糊理论的气象科研项目风险与绩效评估

通过对项目风险进行综合分析、审定,确立一种气象科研项目的立项风险评估指标及体系的准则;从风险角度出发,构建出一组多级指标的项目风险评估指标体系;采用定性和定量相结合的方法,提出一种基于模糊理论的风险评估体系和模型,对科研项目的立项进行综合评估,给出评估意见,给决策提供指导意见;同时,提出一种气象科研项目绩效考核及推广方法.     

模糊理论在高校科技投入-产出决策中的应用

将模糊理论运用到高校科技投入-产出决策中,建立高校投入-产出决策模糊综合评价模型,并对我国31个地区2010年高校科技投入-产出决策进行实证分析.在模型中,将高校科技产出指标作为高校科技投入决策的评价指标,计算科技投入-产出决策的隶属度并进行排序.分析结果表明,高校RD经费和人员投入水平高的地区,其隶属度越大,该地区的高校科技投入决策相对较优,而高校科技隶属度水平低的地区,经费投入是限制其发展的主要因素.     

一种基于结构相似性的图像质量评价指标

图像质量评价方法是控制传输、压缩和处理对图像质量影响的关键技术,也是多媒体系统中不可或缺的一部分。提出一种基于结构相似理论的图像质量评价指标,首先将待评价的图像分割成若干互不相交的图像块;然后分别计算图像块的显著性和结构相似度;最后以每个图像块的相对显著性作为权重,计算整幅图像的结构相似度。该模型时间复杂度低,同时实验表明该指标的性能明显优于传统指标。